1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-May-2024Ir-CSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ GEN-1839.07654147; Eh
Login required26-Aug-2024geom28_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4044863; Eh
Login required26-Aug-2024geom28_eeGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6614.7050366; Eh
thumbnail.jpeg6-Sep-2024/PBE/V V04O12-0HBuils, JordiADF; 2019Geometry optimizationPBETZP-5.32359708; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Co/0001 2323-2212+0111Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexImproved Dimer MethodDFT--
Login required26-Aug-2024geom165_nox_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-858.5176564; Eh
Login required26-Aug-2024geom282_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9630046; Eh
Login required26-Aug-2024geom56_nox_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-705.6424584; Eh
thumbnail.jpeg2-May-2024subs1-tripletSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-795.819291554; Eh
thumbnail.jpeg2-May-2024subs2-ESolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPGEN-616.251467784; Eh
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